7G3R

Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)methoxy]benzonitrile, i.e. SMILES O=C1NN=C(CC1)COc1cc(C)c(C#N)cc1C(C)(C)C with IC50=0.0299365 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.000080
Spacegroup name	P 21 21 21
Unit cell lengths	84.065, 92.121, 120.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.200 - 1.760
R-factor	0.1832
Rwork	0.180
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.200	73.200	1.810
High resolution limit [Å]	1.760	7.870	1.760
Rmerge	0.154	0.069	4.196
Rmeas	0.166	0.075	4.495
Total number of observations	686742
Number of reflections	93333	1191	6845
<I/σ(I)>	7.1	23.45	0.46
Completeness [%]	99.9	99.6	100
Redundancy	7.358	7.001	7.656
CC(1/2)	0.996	0.995	0.190

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	15.3 mg/mL protein in 20mM BICINE/NaOH pH8.5, 150mM NaCl, 0.02% NaN3 mixed 50-70% with 50-30% reservoir consisting of 11-17% PEG3350, 0.1M Na-acetate pH4.5, 0.2M Ca-acetate, total volume 200nL